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1
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0024821263
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The MM3 force field is described in J. Am. Chem. Soc. 111, 8551, 8566, 8576 (1989), and in subsequent publications. The MM3 program is available from Tripos Associates (1699 South Hanley Road, St. Louis, MO 63144) to all users or from the Quantum Chemistry Program Exchange (Mr. Richard Counts, Indiana University, Bloomington, IN 47405) for academic users.
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3
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J. Almlöf, T. H. Fischer, P. G. Gassman, A. Ghosh, and M. Haser, J. Phys. Chem., 97, 10964 (1993).
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4
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0028380495
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Y. Xie, H. F. Schaefer III, G. Liang, and J. P. Bowen, J. Am. Chem. Soc., 116, 1442 (1994).
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(1994)
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Xie, Y.1
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5
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0030568445
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K. Yoshizawa, T. Kato, and T. Yamabe, J. Phys. Chem., 100, 5697 (1996).
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Wiley-Interscience, New York
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(a) W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley-Interscience, New York, 1986;
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Ab Initio Molecular Orbital Theory
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Hehre, W.J.1
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Schleyer, P.V.R.3
Pople, J.A.4
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9
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85034468420
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note
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(b) The block-diagonal minimization converges quickly and reliably when far from the minimum energy structure, but the full-matrix minimization converges more rapidly near the minimum. It is advantageous to use the former minimization method with a crude starting geometry, followed by the latter when near the minimum. However, either method may end up at a saddlepoint or even a hilltop in the potential surface. Whether the structure corresponds to a minimum, a saddlepoint, or a hilltop can be determined from the calculated vibrational frequencies. If they are all real, the molecule is at an energy minimum, whereas imaginary frequencies indicate otherwise. This information is only available from the full-matrix minimization. In MM2 and earlier versions of MM3, the full-matrix minimization was not incorporated, and occasionally structures that were reported as local minimum structures in earlier articles were later found to be saddlepoint or hilltop structures.
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10
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0000900285
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L. Farnell, J. Kao, L. Radom, and H. F. Schaefer III, J. Am. Chem. Soc., 103, 2147 (1981).
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Farnell, L.1
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11
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0029251357
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(a) H. M. Sulzbach, P. v. R. Schleyer, H. Jiao, Y. Xie, and H. F. Schaefer III, J. Am. Chem. Soc., 117, 1369 (1995);
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Sulzbach, H.M.1
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Schaefer III, H.F.5
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12
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(b) H. M. Sulzbach, H. F. Schaefer III, W. Klopper, and H. P. Luthi, J. Am. Chem. Soc., 118, 3519 (1996).
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Sulzbach, H.M.1
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13
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0000304457
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